1-(5-nitrofuran-2-yl)imidazolidine-2-thione

C7H7N3O3S — CID 12998979

IUPAC1-(5-nitrofuran-2-yl)imidazolidine-2-thione
SMILESO=[N+]([O-])c1ccc(N2CCNC2=S)o1
InChIInChI=1S/C7H7N3O3S/c11-10(12)6-2-1-5(13-6)9-4-3-8-7(9)14/h1-2H,3-4H2,(H,8,14)
InChIKeyHSRLMBWVHJJMOJ-UHFFFAOYSA-N
MW213.22 g/mol
LogP0.88
Rot. Bonds2

About 1-(5-nitrofuran-2-yl)imidazolidine-2-thione

1-(5-nitrofuran-2-yl)imidazolidine-2-thione (PubChem CID 12998979) has the molecular formula C7H7N3O3S and a molecular weight of 213.22 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)imidazolidine-2-thione
PubChem CID12998979
Molecular FormulaC7H7N3O3S
Molecular Weight213.22 g/mol
Exact Mass213.02
IUPAC Name1-(5-nitrofuran-2-yl)imidazolidine-2-thione
SMILESO=[N+]([O-])c1ccc(N2CCNC2=S)o1
InChIInChI=1S/C7H7N3O3S/c11-10(12)6-2-1-5(13-6)9-4-3-8-7(9)14/h1-2H,3-4H2,(H,8,14)
InChIKeyHSRLMBWVHJJMOJ-UHFFFAOYSA-N
XLogP0.88
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-nitro-2-furyl)-2-thiazolyl] formamide
CID 54512664
Nitrofuranyl piperazine
CID 175672779
1-(5-Nitrofuran-2-yl)imidazolidin-2-one
CID 12998976
1-(Furan-2-yl)imidazolidin-2-one
CID 66586741
1-(5-Nitrofuran-2-yl)piperazine
CID 69789152
1-(Furan-2-yl)imidazolidine
CID 159299385

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrofuran-2-yl)imidazolidine-2-thione?
The IUPAC name of 1-(5-nitrofuran-2-yl)imidazolidine-2-thione (CID 12998979) is 1-(5-nitrofuran-2-yl)imidazolidine-2-thione.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)imidazolidine-2-thione?
The canonical SMILES for 1-(5-nitrofuran-2-yl)imidazolidine-2-thione is O=[N+]([O-])c1ccc(N2CCNC2=S)o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)imidazolidine-2-thione?
The InChIKey is HSRLMBWVHJJMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3S/c11-10(12)6-2-1-5(13-6)9-4-3-8-7(9)14/h1-2H,3-4H2,(H,8,14).
What are the key properties of 1-(5-nitrofuran-2-yl)imidazolidine-2-thione?
1-(5-nitrofuran-2-yl)imidazolidine-2-thione has a molecular weight of 213.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 12998979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).